2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid

C28H35N3O6 — CID 87445970

About 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid

2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid (PubChem CID 87445970) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
• PubChem CID: 87445970
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
• SMILES: CCOc1cccc(C(Nc2ccc3c(N(OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)O)c1
• InChI: InChI=1S/C28H35N3O6/c1-8-35-21-11-9-10-19(17-21)23(25(32)33)30-20-12-13-22-18(16-20)14-15-29-24(22)31(37-28(5,6)7)26(34)36-27(2,3)4/h9-17,23,30H,8H2,1-7H3,(H,32,33)
• InChIKey: ZAJSROZMBDKBQU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

The IUPAC name of 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid (CID 87445970) is 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid.

What is the SMILES notation for 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

The canonical SMILES for 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid is CCOc1cccc(C(Nc2ccc3c(N(OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)O)c1.

What is the InChIKey of 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

The InChIKey is ZAJSROZMBDKBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-8-35-21-11-9-10-19(17-21)23(25(32)33)30-20-12-13-22-18(16-20)14-15-29-24(22)31(37-28(5,6)7)26(34)36-27(2,3)4/h9-17,23,30H,8H2,1-7H3,(H,32,33).

What are the key properties of 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid has a molecular weight of 509.60 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid is sourced from PubChem (CID 87445970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).